CID 2251776

2-[(5e)-5-{[3-(benzyloxy)-4-methoxyphenyl]methylidene}-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid

Structural Information

Molecular Formula
C20H17NO5S2
SMILES
COC1=C(C=C(C=C1)/C=C/2\C(=O)N(C(=S)S2)CC(=O)O)OCC3=CC=CC=C3
InChI
InChI=1S/C20H17NO5S2/c1-25-15-8-7-14(9-16(15)26-12-13-5-3-2-4-6-13)10-17-19(24)21(11-18(22)23)20(27)28-17/h2-10H,11-12H2,1H3,(H,22,23)/b17-10+
InChIKey
XPEVTLJZABKDHG-LICLKQGHSA-N
Compound name
2-[(5E)-5-[(4-methoxy-3-phenylmethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

415.0548 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 416.06208 195.4
[M+Na]+ 438.04402 202.8
[M-H]- 414.04752 202.3
[M+NH4]+ 433.08862 206.1
[M+K]+ 454.01796 195.8
[M+H-H2O]+ 398.05206 188.1
[M+HCOO]- 460.05300 204.7
[M+CH3COO]- 474.06865 217.8
[M+Na-2H]- 436.02947 190.4
[M]+ 415.05425 199.6
[M]- 415.05535 199.6
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe